The introduction of Computational Chemistry via "Molecular Modelling and Drug Design" course at undergraduate level has opened wide possibilities for students to expand their knowledge of quantum chemistry, organic reaction mechanisms, protein-ligand interactions, drug design, and probable "in vivo" behavior of drug candidates.…

Challenge: The Hodgkin-Huxley membrane conductance model has been featured in biomedical engineering (BME) curricula for decades. A typical BME assignment might require students to apply the relevant equations and parameters to model the generation of action potentials; however, there is opportunity for students to build and explore both…

This qualitative case study investigated how computational models can help students engage in scientific practice and influence their emotional, epistemic, and conceptual aspects. Twenty-four sixth-graders were guided to conduct scientific practices as they predicted and modified the computational models on food web using StarLogo Nova. Three…

Computational modelling is widely used in biological science. Therefore, biology students need to learn computational modelling. However, there is a lack of evidence about how to teach computational modelling in biology and what the effects are on student learning. The purpose of this intervention-control study was to investigate how knowledge in…

In undergraduate chemistry curricula that include computational modeling, students may gain first-hand experience in both introductory and advanced applications of this technique. However, although students can be exposed to the predictive power of computational work, its capabilities are often limited to determining the intrinsic properties of…

Modeling an inter-ring torsional profile of a simple2,2'-bithiophenemolecule has been used to illustrate the main concepts associated with basic molecular modeling within an introductory course in a master's degree on computational modeling. The methodology proposed in the activity has been used to guide and train the student along the classical…

Studies maintain that computational thinking (CT) is associated with science content and scientific processes as well as with many disciplines. It is thought that designing teaching processes in which science and CT processes take place together makes science learning more meaningful. With this in mind, in this study, the researchers integrated…

The reaction rate and rate law are chemical kinetics concepts that undergraduate students have difficulty understanding and applying in real life. A further challenge is the overall reaction rate of consecutive reactions. Herein we present a creative teaching practice using the analogy-based approach to exploit the similarities between the…

Multiple initiatives contend that all students should master computational thinking, including the "Next Generation Science Standards, the K-12 Framework for Computational Thinking," and Code.org. In turn, many physics teachers have begun to explore a variety of approaches to integrating computational modeling through programming. These…

"Complexation TOPOS" is a free software package to generate 3-D topographic surfaces ("topos") for metal-ligand complexometric titrations in aqueous media. It constructs surfaces by plotting computed equilibrium parameters above a composition grid with "volume of ligand added" as the x-axis and overall system dilution…

It is now required for teachers to incorporate computational thinking (CT) into their science classes. Our research modifies the existing structure of a science methods course for preservice teachers to include CT via modeling and simulations. In the first study, preservice teachers were introduced to the basics of coding through an Hour of Code…

Numerous computational and spectroscopic studies have demonstrated the decisive role played by nonadiabatic coupling in photochemical reactions. Nonadiabatic coupling drives photochemistry when potential energy surfaces are nearly degenerate at avoided crossings or truly degenerate at unavoided crossings. The dynamics induced by nonadiabatic…

This study aims to develop a semiotic declarative knowledge model, which is a positive constructive behavior model that systematically facilitates understanding in order to ensure that learners think accurately and ask the right questions about a topic. The data used to develop the experimental model were obtained using four measurement tools…

Undergraduate organic chemistry textbooks and Internet websites use a variety of approaches for presenting and explaining the impact of halogen atom size on trends in bond strengths and/or acidity of hydrogen halides. In particular, several textbooks and Internet websites explain these trends by invoking decreasing orbital overlap between the…

The heterogeneous equilibrium of the solubility of calcium hydroxide in water is used to predict both its solubility product from solubility and solubility values from solubility product when inert salts, in any concentration, are present. Accepting the necessity of including activity coefficients to treat the saturated solution of calcium…